<div dir="ltr"><div>Hi</div><div><br></div><div>CP2K does not use orbital symmetry (or any other molecular/crystal symmetry), so you will not be able to perform PDOS or other population analysis for MOs with the symmetry labels you mentioned. Alternatively, if you know the shape and positions (e.g. HOMO, LUMO, etc) of these orbitals, you may visualise the MOs and manually assign symmetry labels for MOs from CP2K calculations. You may have several MOs with nearly degenerate eigenvalues, these will correspond to one of the MOs you mentioned with a symmerty label.</div><div><br></div><div>SL</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 5 October 2015 at 10:21, jiabo <span dir="ltr"><<a href="mailto:lejia...@163.com" target="_blank">lejia...@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi every CP2K user<div><br></div><div>I am trying to print the density of states (DOS) for water, I find in CP2K we can print the DOS projected to s, p or d orbitals, but for molecular like water, sometimes the molecular orbitals, like 1b1 and 3a1, are more helpful and intuitive to analyse. Does anyone have hints for printing DOS of molecular orbital in CP2K?</div><div><br></div><div>Best regards,</div><div>Jiabo</div></div><span class="HOEnZb"><font color="#888888">
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